1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 698180
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1c(OC)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H21ClN2O3/c1-27-19-5-3-2-4-15(19)8-11-21(26)25-13-12-20-18(14-25)22(24-28-20)16-6-9-17(23)10-7-16/h2-7,9-10H,8,11-14H2,1H3
• InChIKey: NJIJWRQQHRDHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(2-methoxyphenyl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[3-(2-methoxyphenyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9956276
• LogD (pH = 7.4): 3.995628
• Log P: 3.995628
• 摩尔折射率: 108.9665 cm^3
• 极化性: 42.760017 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.18
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4